2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine

C22H25N5OS — CID 135300375

IUPAC2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCCCCSc1cc2nc(-c3ccc(OC)cc3)cc(-c3cn(C)nc3C)n2n1
InChIInChI=1S/C22H25N5OS/c1-5-6-11-29-22-13-21-23-19(16-7-9-17(28-4)10-8-16)12-20(27(21)25-22)18-14-26(3)24-15(18)2/h7-10,12-14H,5-6,11H2,1-4H3
InChIKeyBMJHCSKWQSMEOJ-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.01
Rot. Bonds7

About 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine

2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 135300375) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID135300375
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCCCCSc1cc2nc(-c3ccc(OC)cc3)cc(-c3cn(C)nc3C)n2n1
InChIInChI=1S/C22H25N5OS/c1-5-6-11-29-22-13-21-23-19(16-7-9-17(28-4)10-8-16)12-20(27(21)25-22)18-14-26(3)24-15(18)2/h7-10,12-14H,5-6,11H2,1-4H3
InChIKeyBMJHCSKWQSMEOJ-UHFFFAOYSA-N
XLogP5.01
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135300341
2-(4-butoxyphenyl)-6-butylsulfanylimidazo[1,2-a]pyridine
CID 135215156
13-butylsulfanyl-5-methoxy-11,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene
CID 11151957
3-ethyl-4-(4-methoxyphenyl)-1-methylpyrazole
CID 70834828
3-(4-methoxyphenyl)-1-propylpyrazol-5-amine
CID 61265330
6-butylsulfanyl-2-[4-(2-ethoxyethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 11372173
N-butyl-5-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877537
5-(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 19916311
1-[4-ethyl-7-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]propan-1-one
CID 13011546
7-(4-methoxyphenyl)-5-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957585
2-[3-[4-(6-butylsulfanylimidazo[1,2-a]pyridin-2-yl)phenoxy]propyl]guanidine
CID 130385568
2-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]sulfanylacetic acid
CID 82192317

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine (CID 135300375) is 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine is CCCCSc1cc2nc(-c3ccc(OC)cc3)cc(-c3cn(C)nc3C)n2n1.
What is the InChIKey of 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is BMJHCSKWQSMEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-5-6-11-29-22-13-21-23-19(16-7-9-17(28-4)10-8-16)12-20(27(21)25-22)18-14-26(3)24-15(18)2/h7-10,12-14H,5-6,11H2,1-4H3.
What are the key properties of 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine?
2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 407.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-7-(1,3-dimethylpyrazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135300375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).